azimsulfuron_CONF19_gas

Title:	azimsulfuron_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427353
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16N10O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
azimsulfuron_CONF19_gas
S	-1.932980	0.942859	1.345923
O	-1.727949	-0.082984	2.338411
O	-2.555023	2.195754	1.686999
O	-1.093052	2.594487	-0.968536
O	5.471580	1.036554	-1.597213
O	3.267473	-0.795454	2.055024
N	-3.882941	0.801996	-0.610970
N	-0.420956	1.213889	0.711075
N	-4.401858	0.003454	-1.525577
N	-1.767509	-3.274476	-0.731441
N	-0.429516	-1.812770	0.223698
N	-0.622404	-3.792229	-0.370972
N	1.077632	1.990849	-0.887914
N	0.186720	-2.943270	0.199238
N	3.270726	1.519264	-1.240677
N	2.152759	0.579432	0.613389
C	-2.818922	0.234895	-0.002885
C	-2.643388	-1.014575	-0.574503
C	-3.674140	-1.092563	-1.519542
C	-1.631753	-2.019373	-0.344520
C	-4.471537	2.115376	-0.427794
C	-0.220729	1.977891	-0.407366
C	2.210982	1.327076	-0.473953
C	-0.282250	-5.176172	-0.581499
C	4.376331	0.890139	-0.871081
C	3.269730	-0.044005	0.973023
C	4.447951	0.074945	0.251755
C	5.412702	1.857528	-2.751813
C	2.066341	-0.909916	2.810165
H	-3.894197	-1.906460	-2.191434
H	0.338745	0.598490	1.021135
H	-3.725865	2.888619	-0.582765
H	-4.897806	2.217804	0.565847
H	-5.255692	2.200005	-1.171995
H	0.714971	-5.339103	-0.186272
H	-0.299265	-5.404817	-1.644360
H	-0.993266	-5.815351	-0.063951
H	5.356355	-0.429194	0.543067
H	6.410025	1.829135	-3.182665
H	5.152571	2.887182	-2.505156
H	4.692037	1.482633	-3.479232
H	1.261917	-1.357557	2.228367
H	1.736161	0.057241	3.191625
H	2.309892	-1.558424	3.647147
H	1.196152	2.546010	-1.721830

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.762211
S1	N8	1.662139
S1	O2	1.442021
S1	O3	1.439797
O4	C22	1.206669
O5	C28	1.417944
O5	C25	1.322224
O6	C29	1.423396
O6	C26	1.317348
N7	C21	1.450850
N7	C17	1.350373
N7	N9	1.320398
N8	C22	1.369197
N8	H31	1.025670
N9	C19	1.315623
N10	C20	1.320387
N10	N12	1.307391
N11	C20	1.345708
N11	N14	1.287779
N12	C24	1.440599
N12	N14	1.304052
N13	C22	1.384498
N13	C23	1.377113
N13	H45	1.008795
N15	C25	1.324674
N15	C23	1.322066
N16	C26	1.328772
N16	C23	1.320861
C17	C18	1.385184
C18	C20	1.444270
C18	C19	1.400582
C19	H30	1.078097
C21	H33	1.086057
C21	H32	1.085333
C21	H34	1.084388
C24	H36	1.087309
C24	H37	1.087175
C24	H35	1.084989
C25	C27	1.389400
C26	C27	1.386572
C27	H38	1.078989
C28	H41	1.090432
C28	H40	1.090273
C28	H39	1.086781
C29	H43	1.090836
C29	H42	1.089022
C29	H44	1.086471

Total SCF energy

	Value	Units
Total Energy	-1826.96525643	Eh
Nuclear Repulsion	3205.20896551	Eh
Electronic Energy	-5032.17422195	Eh
One Electron Energy	-8875.15153068	Eh
Two Electron Energy	3842.97730874	Eh
Potential Energy	-3647.59072947	Eh
Kinetic Energy	1820.62547304	Eh
Virial Ratio	2.00348220
Dispersion correction	-0.025437628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.31427	-7.73885	1.57542
y	-4.87543	3.34139	-1.53404
z	-5.05544	3.99391	-1.06153
μ [Debye]			6.20640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.96525643	Eh
Final Single Point Energy	-1826.99069406
Nuclear Repulsion	3205.20896551	Eh
Dispersion correction	-0.025437628	Eh

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